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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 22:50:18 UTC

Update Date

2021-09-26 22:48:58 UTC

HMDB ID

HMDB0242514

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclohexaamylose

Description

Cyclohexaamylose, also known as alpha-cyclodextrin or cyclomaltohexaose, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Cyclohexaamylose is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexaamylose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexaamylose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004241522062D          

 66 72  0  0  0  0            999 V2000
   -0.6353   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    0.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    2.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    2.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    3.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    4.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    3.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    3.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    1.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333   -0.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    0.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855   -2.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -3.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -4.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -3.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -3.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -1.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -4.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    0.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    4.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 37 56  1  0  0  0  0
 56 57  1  0  0  0  0
 28 58  1  0  0  0  0
 58 59  1  0  0  0  0
 19 60  1  0  0  0  0
 60 61  1  0  0  0  0
 10 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 64  1  0  0  0  0
  4 65  1  0  0  0  0
  1 66  1  0  0  0  0
M  END

HMDB0242514
     RDKit          3D
Cyclohexaamylose
126132  0  0  0  0  0  0  0  0999 V2000
   -3.2275    4.3455   -3.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    4.5531   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    3.6301   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.8674   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    4.5036   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    3.5873    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    4.1042    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.6946   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    4.8644   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    6.0187   -1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.5531   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    1.7994    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    0.5223    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.3559    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -0.3010   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643    0.0833   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -0.3138   -3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.6431   -1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -2.4154   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -3.5853   -0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -3.7980   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -3.7098    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -4.6034    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -4.3678    3.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -3.9798    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -4.5592   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -4.9551   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -3.9432   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -4.1900   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -5.6830   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -6.0702    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -3.5570    0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.1736    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -1.6190   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -0.8672    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    0.4186   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334    1.0730   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558    2.1174   -1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.2354   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.6900    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    2.3326    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    3.6354    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    4.6699    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    5.6653    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    5.3345    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    6.6270   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.6310    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    1.2546    3.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563   -0.5127    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -0.1369    2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -1.6992   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.4089   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -2.5950   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.6877    1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -5.7214   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -6.2511   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -5.1597   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -6.0455   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553   -1.7316    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486   -2.6210    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.5046    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    0.2145    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    2.5814    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    2.9932    2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    3.8043    1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    3.5810    2.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    4.5431   -4.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    5.5990   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    4.2589   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    2.6005   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    5.2305   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    5.2164    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    3.5254   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    4.6507   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    5.1002   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    6.6248   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.6994    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    1.3288   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    0.1666   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    1.1844   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456   -0.3390   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    0.2773   -4.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807   -2.7655   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -3.0156   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -2.6636    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -5.6715    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.2672    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -4.4110    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -3.8059   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -3.8443   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -3.9318   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -6.2661   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -5.9684   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -6.0660    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.8911    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -1.3904    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    0.0850   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7460    0.3457   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200    1.5561    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287    1.9075   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    2.5126    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    3.8403    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    4.1599    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    6.5755    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    5.5212    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    6.8351   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    0.3462    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    2.1015    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.3655    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192   -0.9466    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.8186   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.4510    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -2.1529   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -3.5159    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -6.5314   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -7.1943   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -5.0013   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -5.8331   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -1.4510   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -3.3561    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -0.8414    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602   -0.1305    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    1.9474    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    3.2811    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    4.6985    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    3.2355    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
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 27 28  1  0
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 29 30  1  0
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 34 35  1  0
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 42  3  1  0
 45  5  1  0
 65  7  1  0
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 57 21  1  0
 53 28  1  0
 49 35  1  0
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 38100  1  0
 40101  1  0
 42102  1  0
 43103  1  0
 44104  1  0
 45105  1  0
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 52112  1  0
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 64124  1  0
 65125  1  0
 66126  1  0
M  END


  Mrv1533004241522062D          

 66 72  0  0  0  0            999 V2000
   -0.6353   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    0.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    2.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    2.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    3.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    4.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    3.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    3.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    1.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333   -0.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    0.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2420   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855   -2.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -3.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -4.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -3.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -3.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -1.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -4.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    0.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    4.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 37 56  1  0  0  0  0
 56 57  1  0  0  0  0
 28 58  1  0  0  0  0
 58 59  1  0  0  0  0
 19 60  1  0  0  0  0
 60 61  1  0  0  0  0
 10 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 64  1  0  0  0  0
  4 65  1  0  0  0  0
  1 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242514

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2

> <INCHI_KEY>
HFHDHCJBZVLPGP-UHFFFAOYSA-N

> <FORMULA>
C36H60O30

> <MOLECULAR_WEIGHT>
972.846

> <EXACT_MASS>
972.316940532

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.63397594361494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-10.625013874

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939021317340883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559622382619425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
474.90000000000015

> <JCHEM_REFRACTIVITY>
194.47980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-CD

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242514
     RDKit          3D
Cyclohexaamylose
126132  0  0  0  0  0  0  0  0999 V2000
   -3.2275    4.3455   -3.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    4.5531   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    3.6301   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.8674   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    4.5036   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    3.5873    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    4.1042    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.6946   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    4.8644   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    6.0187   -1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.5531   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    1.7994    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.186  -1.526   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.069  -0.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.500  -1.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.754  -0.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.600   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.198   1.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.114   0.900   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.993   3.264   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.043   4.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.498   3.924   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.762   4.832   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.646   6.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.166   7.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.930   6.119   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.530   6.760   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.996   8.575   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.268   6.401   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.890   6.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.209   7.017   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.628   6.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.795   4.798   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.509   3.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.091   4.562   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.853   3.645   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.643   2.387   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.622   3.402   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.195   1.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.626   1.163   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.809  -0.370   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.497  -1.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.095  -0.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.940   0.903   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.528   1.517   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.833  -1.528   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.701  -2.734   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.652  -4.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.196  -3.393   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.933  -4.302   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.049  -5.853   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.528  -6.514   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.764  -5.589   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.165  -6.229   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.699  -8.045   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.427  -5.871   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.804  -5.596   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.486  -6.487   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.067  -5.879   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.900  -4.268   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.073  -2.872   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.185  -3.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.603  -4.031   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.841  -3.115   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.051  -1.857   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.632  -8.020   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.377  -8.913   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.022  -1.863   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.609  -1.250   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      15.880   2.056   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      17.281   1.416   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.063   8.551   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.662   9.191   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.673   2.394   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.085   1.780   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       3.861   2.059   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.167  -0.987   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.586  -0.886   0.000  0.00  0.00           O+0
CONECT    1    2   66                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5   65                                                  
CONECT    5    4    6   64                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   62                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   58                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   56                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48    3                                                       
CONECT   50   48   51   53                                                  
CONECT   51   50   45   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   46   55                                                       
CONECT   55   54                                                            
CONECT   56   37   57                                                       
CONECT   57   56                                                            
CONECT   58   28   59                                                       
CONECT   59   58                                                            
CONECT   60   19   61                                                       
CONECT   61   60                                                            
CONECT   62   10   63                                                       
CONECT   63   62                                                            
CONECT   64    5                                                            
CONECT   65    4                                                            
CONECT   66    1                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0242514
HETATM    1  O1  UNL     1      -3.228   4.345  -3.447  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.518   4.553  -2.082  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.631   3.630  -1.232  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.320   3.867  -1.427  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.588   4.504  -0.494  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.270   3.587   0.112  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.545   4.104   0.343  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.500   3.695  -0.735  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.435   4.864  -1.067  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.702   6.019  -1.327  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.208   2.553  -0.478  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.719   1.799   0.555  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.208   0.522   0.622  1.00  0.00           O  
HETATM   14  C8  UNL     1       4.473   0.356   0.061  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.282  -0.301  -1.285  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.364   0.083  -2.268  1.00  0.00           C  
HETATM   17  O7  UNL     1       5.019  -0.314  -3.566  1.00  0.00           O  
HETATM   18  O8  UNL     1       4.035  -1.643  -1.223  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.992  -2.415  -0.624  1.00  0.00           C  
HETATM   20  O9  UNL     1       4.486  -3.585  -0.064  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.156  -3.798  -0.325  1.00  0.00           C  
HETATM   22  C13 UNL     1       2.390  -3.710   0.973  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.023  -4.603   2.005  1.00  0.00           C  
HETATM   24  O10 UNL     1       2.331  -4.368   3.215  1.00  0.00           O  
HETATM   25  O11 UNL     1       1.037  -3.980   0.801  1.00  0.00           O  
HETATM   26  C15 UNL     1       0.724  -4.559  -0.402  1.00  0.00           C  
HETATM   27  O12 UNL     1      -0.631  -4.955  -0.314  1.00  0.00           O  
HETATM   28  C16 UNL     1      -1.362  -3.943  -0.887  1.00  0.00           C  
HETATM   29  C17 UNL     1      -2.846  -4.190  -0.917  1.00  0.00           C  
HETATM   30  C18 UNL     1      -3.054  -5.683  -0.763  1.00  0.00           C  
HETATM   31  O13 UNL     1      -2.594  -6.070   0.506  1.00  0.00           O  
HETATM   32  O14 UNL     1      -3.550  -3.557   0.057  1.00  0.00           O  
HETATM   33  C19 UNL     1      -3.449  -2.174   0.067  1.00  0.00           C  
HETATM   34  O15 UNL     1      -4.524  -1.619  -0.513  1.00  0.00           O  
HETATM   35  C20 UNL     1      -5.403  -0.867   0.152  1.00  0.00           C  
HETATM   36  C21 UNL     1      -5.618   0.419  -0.636  1.00  0.00           C  
HETATM   37  C22 UNL     1      -6.933   1.073  -0.368  1.00  0.00           C  
HETATM   38  O16 UNL     1      -7.056   2.117  -1.307  1.00  0.00           O  
HETATM   39  O17 UNL     1      -4.531   1.235  -0.513  1.00  0.00           O  
HETATM   40  C23 UNL     1      -4.258   1.690   0.746  1.00  0.00           C  
HETATM   41  O18 UNL     1      -2.998   2.333   0.693  1.00  0.00           O  
HETATM   42  C24 UNL     1      -3.141   3.635   0.162  1.00  0.00           C  
HETATM   43  C25 UNL     1      -2.558   4.670   1.059  1.00  0.00           C  
HETATM   44  O19 UNL     1      -3.488   5.665   1.408  1.00  0.00           O  
HETATM   45  C26 UNL     1      -1.350   5.335   0.499  1.00  0.00           C  
HETATM   46  O20 UNL     1      -1.613   6.627  -0.005  1.00  0.00           O  
HETATM   47  C27 UNL     1      -4.236   0.631   1.801  1.00  0.00           C  
HETATM   48  O21 UNL     1      -4.633   1.255   3.009  1.00  0.00           O  
HETATM   49  C28 UNL     1      -5.156  -0.513   1.559  1.00  0.00           C  
HETATM   50  O22 UNL     1      -6.417  -0.137   2.097  1.00  0.00           O  
HETATM   51  C29 UNL     1      -2.221  -1.699  -0.730  1.00  0.00           C  
HETATM   52  O23 UNL     1      -1.910  -0.409  -0.349  1.00  0.00           O  
HETATM   53  C30 UNL     1      -1.075  -2.595  -0.236  1.00  0.00           C  
HETATM   54  O24 UNL     1      -1.231  -2.688   1.142  1.00  0.00           O  
HETATM   55  C31 UNL     1       1.610  -5.721  -0.748  1.00  0.00           C  
HETATM   56  O25 UNL     1       1.122  -6.251  -1.962  1.00  0.00           O  
HETATM   57  C32 UNL     1       3.009  -5.160  -0.970  1.00  0.00           C  
HETATM   58  O26 UNL     1       3.991  -6.045  -0.534  1.00  0.00           O  
HETATM   59  C33 UNL     1       5.855  -1.732   0.380  1.00  0.00           C  
HETATM   60  O27 UNL     1       6.149  -2.621   1.441  1.00  0.00           O  
HETATM   61  C34 UNL     1       5.270  -0.505   0.993  1.00  0.00           C  
HETATM   62  O28 UNL     1       6.339   0.214   1.573  1.00  0.00           O  
HETATM   63  C35 UNL     1       2.895   2.581   1.830  1.00  0.00           C  
HETATM   64  O29 UNL     1       4.207   2.993   2.032  1.00  0.00           O  
HETATM   65  C36 UNL     1       2.031   3.804   1.733  1.00  0.00           C  
HETATM   66  O30 UNL     1       0.907   3.581   2.531  1.00  0.00           O  
HETATM   67  H1  UNL     1      -4.026   4.543  -4.007  1.00  0.00           H  
HETATM   68  H2  UNL     1      -3.434   5.599  -1.787  1.00  0.00           H  
HETATM   69  H3  UNL     1      -4.584   4.259  -1.966  1.00  0.00           H  
HETATM   70  H4  UNL     1      -2.854   2.600  -1.651  1.00  0.00           H  
HETATM   71  H5  UNL     1       0.091   5.231  -1.033  1.00  0.00           H  
HETATM   72  H6  UNL     1       1.433   5.216   0.280  1.00  0.00           H  
HETATM   73  H7  UNL     1       1.904   3.525  -1.660  1.00  0.00           H  
HETATM   74  H8  UNL     1       4.023   4.651  -1.980  1.00  0.00           H  
HETATM   75  H9  UNL     1       4.109   5.100  -0.226  1.00  0.00           H  
HETATM   76  H10 UNL     1       2.696   6.625  -0.528  1.00  0.00           H  
HETATM   77  H11 UNL     1       1.604   1.699   0.406  1.00  0.00           H  
HETATM   78  H12 UNL     1       4.970   1.329  -0.130  1.00  0.00           H  
HETATM   79  H13 UNL     1       3.339   0.167  -1.705  1.00  0.00           H  
HETATM   80  H14 UNL     1       5.481   1.184  -2.312  1.00  0.00           H  
HETATM   81  H15 UNL     1       6.346  -0.339  -2.063  1.00  0.00           H  
HETATM   82  H16 UNL     1       5.416   0.277  -4.258  1.00  0.00           H  
HETATM   83  H17 UNL     1       5.681  -2.766  -1.451  1.00  0.00           H  
HETATM   84  H18 UNL     1       2.715  -3.016  -0.996  1.00  0.00           H  
HETATM   85  H19 UNL     1       2.473  -2.664   1.332  1.00  0.00           H  
HETATM   86  H20 UNL     1       2.973  -5.672   1.741  1.00  0.00           H  
HETATM   87  H21 UNL     1       4.069  -4.267   2.152  1.00  0.00           H  
HETATM   88  H22 UNL     1       2.990  -4.411   3.959  1.00  0.00           H  
HETATM   89  H23 UNL     1       0.853  -3.806  -1.213  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.019  -3.844  -1.945  1.00  0.00           H  
HETATM   91  H25 UNL     1      -3.273  -3.932  -1.928  1.00  0.00           H  
HETATM   92  H26 UNL     1      -2.460  -6.266  -1.499  1.00  0.00           H  
HETATM   93  H27 UNL     1      -4.116  -5.968  -0.913  1.00  0.00           H  
HETATM   94  H28 UNL     1      -3.299  -6.066   1.176  1.00  0.00           H  
HETATM   95  H29 UNL     1      -3.222  -1.891   1.108  1.00  0.00           H  
HETATM   96  H30 UNL     1      -6.407  -1.390   0.102  1.00  0.00           H  
HETATM   97  H31 UNL     1      -5.643   0.085  -1.713  1.00  0.00           H  
HETATM   98  H32 UNL     1      -7.746   0.346  -0.471  1.00  0.00           H  
HETATM   99  H33 UNL     1      -7.020   1.556   0.615  1.00  0.00           H  
HETATM  100  H34 UNL     1      -7.829   1.908  -1.868  1.00  0.00           H  
HETATM  101  H35 UNL     1      -4.971   2.513   1.035  1.00  0.00           H  
HETATM  102  H36 UNL     1      -4.251   3.840   0.109  1.00  0.00           H  
HETATM  103  H37 UNL     1      -2.314   4.160   2.036  1.00  0.00           H  
HETATM  104  H38 UNL     1      -3.150   6.576   1.174  1.00  0.00           H  
HETATM  105  H39 UNL     1      -0.647   5.521   1.363  1.00  0.00           H  
HETATM  106  H40 UNL     1      -0.831   6.835  -0.602  1.00  0.00           H  
HETATM  107  H41 UNL     1      -3.177   0.346   1.970  1.00  0.00           H  
HETATM  108  H42 UNL     1      -5.108   2.102   2.838  1.00  0.00           H  
HETATM  109  H43 UNL     1      -4.847  -1.365   2.208  1.00  0.00           H  
HETATM  110  H44 UNL     1      -6.919  -0.947   2.394  1.00  0.00           H  
HETATM  111  H45 UNL     1      -2.366  -1.819  -1.806  1.00  0.00           H  
HETATM  112  H46 UNL     1      -1.396  -0.451   0.491  1.00  0.00           H  
HETATM  113  H47 UNL     1      -0.129  -2.153  -0.542  1.00  0.00           H  
HETATM  114  H48 UNL     1      -1.645  -3.516   1.445  1.00  0.00           H  
HETATM  115  H49 UNL     1       1.585  -6.531  -0.013  1.00  0.00           H  
HETATM  116  H50 UNL     1       0.896  -7.194  -1.885  1.00  0.00           H  
HETATM  117  H51 UNL     1       3.125  -5.001  -2.062  1.00  0.00           H  
HETATM  118  H52 UNL     1       4.811  -5.833  -1.082  1.00  0.00           H  
HETATM  119  H53 UNL     1       6.871  -1.451  -0.016  1.00  0.00           H  
HETATM  120  H54 UNL     1       6.731  -3.356   1.138  1.00  0.00           H  
HETATM  121  H55 UNL     1       4.663  -0.841   1.880  1.00  0.00           H  
HETATM  122  H56 UNL     1       6.560  -0.130   2.475  1.00  0.00           H  
HETATM  123  H57 UNL     1       2.635   1.947   2.710  1.00  0.00           H  
HETATM  124  H58 UNL     1       4.672   3.281   1.231  1.00  0.00           H  
HETATM  125  H59 UNL     1       2.552   4.698   2.186  1.00  0.00           H  
HETATM  126  H60 UNL     1       1.253   3.236   3.401  1.00  0.00           H  
CONECT    1    2   67
CONECT    2    3   68   69
CONECT    3    4   42   70
CONECT    4    5
CONECT    5    6   45   71
CONECT    6    7
CONECT    7    8   65   72
CONECT    8    9   11   73
CONECT    9   10   74   75
CONECT   10   76
CONECT   11   12
CONECT   12   13   63   77
CONECT   13   14
CONECT   14   15   61   78
CONECT   15   16   18   79
CONECT   16   17   80   81
CONECT   17   82
CONECT   18   19
CONECT   19   20   59   83
CONECT   20   21
CONECT   21   22   57   84
CONECT   22   23   25   85
CONECT   23   24   86   87
CONECT   24   88
CONECT   25   26
CONECT   26   27   55   89
CONECT   27   28
CONECT   28   29   53   90
CONECT   29   30   32   91
CONECT   30   31   92   93
CONECT   31   94
CONECT   32   33
CONECT   33   34   51   95
CONECT   34   35
CONECT   35   36   49   96
CONECT   36   37   39   97
CONECT   37   38   98   99
CONECT   38  100
CONECT   39   40
CONECT   40   41   47  101
CONECT   41   42
CONECT   42   43  102
CONECT   43   44   45  103
CONECT   44  104
CONECT   45   46  105
CONECT   46  106
CONECT   47   48   49  107
CONECT   48  108
CONECT   49   50  109
CONECT   50  110
CONECT   51   52   53  111
CONECT   52  112
CONECT   53   54  113
CONECT   54  114
CONECT   55   56   57  115
CONECT   56  116
CONECT   57   58  117
CONECT   58  118
CONECT   59   60   61  119
CONECT   60  120
CONECT   61   62  121
CONECT   62  122
CONECT   63   64   65  123
CONECT   64  124
CONECT   65   66  125
CONECT   66  126
END

HMDB0242514
     RDKit          3D
Cyclohexaamylose
126132  0  0  0  0  0  0  0  0999 V2000
   -3.2275    4.3455   -3.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    4.5531   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    3.6301   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.8674   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    4.5036   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    3.5873    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    4.1042    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.6946   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    4.8644   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    6.0187   -1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.5531   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    1.7994    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    0.5223    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.3559    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -0.3010   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643    0.0833   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -0.3138   -3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.6431   -1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -2.4154   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0225   -4.6034    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Cyclodextrin	MeSH
Cyclomaltohexaose	MeSH

Chemical Formula

C₃₆H₆₀O₃₀

Average Molecular Weight

972.846

Monoisotopic Molecular Weight

972.316940532

IUPAC Name

5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

Traditional Name

α-CD

CAS Registry Number

Not Available

SMILES

OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

InChI Identifier

InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2

InChI Key

HFHDHCJBZVLPGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a cyclodextrin (CPD-3782 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-11	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	474.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.48 m³·mol⁻¹	ChemAxon
Polarizability	90.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	296.766	30932474
DeepCCS	[M-H]-	294.847	30932474
DeepCCS	[M-2H]-	328.088	30932474
DeepCCS	[M+Na]+	302.507	30932474
AllCCS	[M+H]+	272.3	32859911
AllCCS	[M+H-H2O]+	272.9	32859911
AllCCS	[M+NH4]+	271.6	32859911
AllCCS	[M+Na]+	271.4	32859911
AllCCS	[M-H]-	290.0	32859911
AllCCS	[M+Na-2H]-	294.4	32859911
AllCCS	[M+HCOO]-	299.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaamylose 10V, Positive-QTOF	splash10-00di-0000000009-7e9fa67e8e4aeafac01b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaamylose 20V, Positive-QTOF	splash10-05fr-0000000009-59421dadfaf1830fea42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaamylose 40V, Positive-QTOF	splash10-0abc-0000000009-ec10f0864598fe06a149	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaamylose 10V, Negative-QTOF	splash10-00di-0000000009-35bcd5fe92466f97a1a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaamylose 20V, Negative-QTOF	splash10-00di-0000000009-35bcd5fe92466f97a1a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaamylose 40V, Negative-QTOF	splash10-0fk9-0000000009-01e4f4619f55ec26b627	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

320760

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cyclohexaamylose (HMDB0242514)

MOL for HMDB0242514 (Cyclohexaamylose)

3D MOL for HMDB0242514 (Cyclohexaamylose)

3D SDF for HMDB0242514 (Cyclohexaamylose)

3D-SDF for HMDB0242514 (Cyclohexaamylose)

PDB for HMDB0242514 (Cyclohexaamylose)

3D PDB for HMDB0242514 (Cyclohexaamylose)

SMILES for HMDB0242514 (Cyclohexaamylose)

INCHI for HMDB0242514 (Cyclohexaamylose)

Structure for HMDB0242514 (Cyclohexaamylose)

3D Structure for HMDB0242514 (Cyclohexaamylose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra